NPs Basic Information
|
Name |
10β-hydroxy-13-desoxypaxilline
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| Molecular Formula | C27H35NO3 | |
| IUPAC Name* |
7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-ol
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|
| SMILES |
CC(C)(O)C1OC2CCC3(C)C(CCC4Cc5c([nH]c6ccccc56)C43C)C2=CC1O
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|
| InChI |
InChI=1S/C27H35NO3/c1-25(2,30)24-21(29)14-18-19-10-9-15-13-17-16-7-5-6-8-20(16)28-23(17)27(15,4)26(19,3)12-11-22(18)31-24/h5-8,14-15,19,21-22,24,28-30H,9-13H2,1-4H3/t15-,19-,21?,22-,24-,26-,27+/m0/s1
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| InChIKey |
FROHWGGMFSFTTA-DGGOMKPDSA-N
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|
| Synonyms |
NA
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| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 421.58 | ALogp: | 4.6 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.5 | Aromatic Rings: | 6 |
| Heavy Atoms: | 31 | QED Weighted: | 0.562 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.773 | MDCK Permeability: | 0.00001740 |
| Pgp-inhibitor: | 0.842 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.02 | 20% Bioavailability (F20%): | 0.179 |
| 30% Bioavailability (F30%): | 0.031 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.71 | Plasma Protein Binding (PPB): | 96.33% |
| Volume Distribution (VD): | 1.975 | Fu: | 2.17% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.059 | CYP1A2-substrate: | 0.784 |
| CYP2C19-inhibitor: | 0.13 | CYP2C19-substrate: | 0.874 |
| CYP2C9-inhibitor: | 0.311 | CYP2C9-substrate: | 0.81 |
| CYP2D6-inhibitor: | 0.166 | CYP2D6-substrate: | 0.866 |
| CYP3A4-inhibitor: | 0.49 | CYP3A4-substrate: | 0.651 |
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ADMET: Excretion
| Clearance (CL): | 7.207 | Half-life (T1/2): | 0.031 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.062 |
| Drug-inuced Liver Injury (DILI): | 0.047 | AMES Toxicity: | 0.039 |
| Rat Oral Acute Toxicity: | 0.837 | Maximum Recommended Daily Dose: | 0.796 |
| Skin Sensitization: | 0.048 | Carcinogencity: | 0.159 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.969 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC003172 |  |
1.000 | D0H4JM |  |
0.306 | ||
| ENC005406 |  |
0.776 | D01JGV |  |
0.286 | ||
| ENC002951 |  |
0.773 | D0U7GP |  |
0.286 | ||
| ENC002279 |  |
0.758 | D0K0KH |  |
0.244 | ||
| ENC004710 |  |
0.630 | D08QKJ |  |
0.240 | ||
| ENC005990 |  |
0.615 | D05MQK |  |
0.239 | ||
| ENC003933 |  |
0.602 | D02STN |  |
0.237 | ||
| ENC000857 |  |
0.596 | D04RLY |  |
0.236 | ||
| ENC005988 |  |
0.584 | D0Q6NZ |  |
0.234 | ||
| ENC005405 |  |
0.583 | D09HDR |  |
0.234 | ||